ChemFOnt: Showing chemical card for (5Z)-8-acetyl-9-(hydroxymethyl)-12-(sulfooxy)heptadeca-5,10-dienoic acid (CFc000164007)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:55:19 UTC

Chemfont ID

CFc000164007

Molecule Identification

Common Name

(5Z)-8-acetyl-9-(hydroxymethyl)-12-(sulfooxy)heptadeca-5,10-dienoic acid

Definition

(5Z)-8-acetyl-9-(hydroxymethyl)-12-(sulfooxy)heptadeca-5,10-dienoic acid belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms (5Z)-8-acetyl-9-(hydroxymethyl)-12-(sulfooxy)heptadeca-5,10-dienoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(5Z)-8-Acetyl-9-(hydroxymethyl)-12-(sulfooxy)heptadeca-5,10-dienoate	Generator
(5Z)-8-Acetyl-9-(hydroxymethyl)-12-(sulphooxy)heptadeca-5,10-dienoate	Generator
(5Z)-8-Acetyl-9-(hydroxymethyl)-12-(sulphooxy)heptadeca-5,10-dienoic acid	Generator

Chemical Formula

C₂₀H₃₄O₈S

Average Molecular Weight

434.54

Monoisotopic Molecular Weight

434.197439229

IUPAC Name

(5Z,10E)-8-acetyl-9-(hydroxymethyl)-12-(sulfooxy)heptadeca-5,10-dienoic acid

Traditional Name

(5Z,10E)-8-acetyl-9-(hydroxymethyl)-12-(sulfooxy)heptadeca-5,10-dienoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCCC(O)=O)=C(/[H])CC(C(CO)C([H])=C([H])C(CCCCC)OS(O)(=O)=O)C(C)=O

InChI Identifier

InChI=1S/C20H34O8S/c1-3-4-7-10-18(28-29(25,26)27)14-13-17(15-21)19(16(2)22)11-8-5-6-9-12-20(23)24/h5,8,13-14,17-19,21H,3-4,6-7,9-12,15H2,1-2H3,(H,23,24)(H,25,26,27)/b8-5-,14-13+

InChI Key

CRCRWOSOQJSPRP-FCBYNYORSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Sulfated fatty acid
Branched fatty acid
Hydroxy fatty acid
Sulfuric acid ester
Alkyl sulfate
Unsaturated fatty acid
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Ketone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Primary alcohol
Organic oxygen compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.031 g/L	ALOGPS
logP	0.85	ALOGPS
logP	2.05	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	-1.2	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	138.2 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	111.62 m³·mol⁻¹	ChemAxon
Polarizability	46.07 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0183717

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (5Z)-8-acetyl-9-(hydroxymethyl)-12-(sulfooxy)heptadeca-5,10-dienoic acid (CFc000164007)

MOL for CFc000164007 ((5Z)-8-acetyl-9-(hydroxymethyl)-12-(sulfooxy)heptadeca-5,10-dienoic acid)

3D MOL for CFc000164007 ((5Z)-8-acetyl-9-(hydroxymethyl)-12-(sulfooxy)heptadeca-5,10-dienoic acid)

3D SDF for CFc000164007 ((5Z)-8-acetyl-9-(hydroxymethyl)-12-(sulfooxy)heptadeca-5,10-dienoic acid)

3D-SDF for CFc000164007 ((5Z)-8-acetyl-9-(hydroxymethyl)-12-(sulfooxy)heptadeca-5,10-dienoic acid)

PDB for CFc000164007 ((5Z)-8-acetyl-9-(hydroxymethyl)-12-(sulfooxy)heptadeca-5,10-dienoic acid)

3D PDB for CFc000164007 ((5Z)-8-acetyl-9-(hydroxymethyl)-12-(sulfooxy)heptadeca-5,10-dienoic acid)

SMILES for CFc000164007 ((5Z)-8-acetyl-9-(hydroxymethyl)-12-(sulfooxy)heptadeca-5,10-dienoic acid)

INCHI for CFc000164007 ((5Z)-8-acetyl-9-(hydroxymethyl)-12-(sulfooxy)heptadeca-5,10-dienoic acid)

Structure for CFc000164007 ((5Z)-8-acetyl-9-(hydroxymethyl)-12-(sulfooxy)heptadeca-5,10-dienoic acid)

3D Structure for CFc000164007 ((5Z)-8-acetyl-9-(hydroxymethyl)-12-(sulfooxy)heptadeca-5,10-dienoic acid)